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ID: ALA4090350
Max Phase: Preclinical
Molecular Formula: C23H32N2
Molecular Weight: 336.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
Standard InChI: InChI=1S/C23H32N2/c1-2-3-15-24-16-10-17-25(19-22-13-8-5-9-14-22)23(20-24)18-21-11-6-4-7-12-21/h4-9,11-14,23H,2-3,10,15-20H2,1H3/t23-/m0/s1
Standard InChI Key: ZTOFFSNTXCFYOR-QHCPKHFHSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
Associated Targets(non-human)
SIGMAR1 Sigma-1 receptor (3326 Activities)
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Tmem97 Sigma intracellular receptor 2 (922 Activities)
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ERG2 C-8 sterol isomerase (237 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 336.52 | Molecular Weight (Monoisotopic): 336.2565 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 5.22 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.90 |
References
| 1. Fanter L, Müller C, Schepmann D, Bracher F, Wünsch B.. (2017) Chiral-pool synthesis of 1,2,4-trisubstituted 1,4-diazepanes as novel σ1 receptor ligands., 25 (17): [PMID:28764962] [10.1016/j.bmc.2017.07.027] |
Source
Source(1):